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Tox21 Challenge to Build Predictive Models of Nuclear Receptor and Stress Response Pathways as Mediated by Exposure to Environmental Toxicants and Drugs

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Book Series: Frontiers Research Topics ISSN: 16648714 ISBN: 9782889451975 Year: Pages: 102 DOI: 10.3389/978-2-88945-197-5 Language: English
Publisher: Frontiers Media SA
Subject: Environmental Sciences --- Science (General)
Added to DOAB on : 2017-10-13 14:57:01
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Abstract

Tens of thousands of chemicals are released into the environment every day. High-throughput screening (HTS) has offered a more efficient and cost-effective alternative to traditional toxicity tests that can profile these chemicals for potential adverse effects with the aim to prioritize a manageable number for more in depth testing and to provide clues to mechanism of toxicity. The Tox21 program, a collaboration between the National Institute of Environmental Health Sciences (NIEHS)/National Toxicology Program (NTP), the U.S. Environmental Protection Agency’s (EPA) National Center for Computational Toxicology (NCCT), the National Institutes of Health (NIH) National Center for Advancing Translational Sciences (NCATS), and the U.S. Food and Drug Administration (FDA), has generated quantitative high-throughput screening (qHTS) data on a library of 10K compounds, including environmental chemicals and drugs, against a panel of nuclear receptor and stress response pathway assays during its production phase (phase II). The Tox21 Challenge, a worldwide modeling competition, was launched that asks a “crowd” of researchers to use these data to elucidate the extent to which the interference of biochemical and cellular pathways by compounds can be inferred from chemical structure data. In the Challenge participants were asked to model twelve assays related to nuclear receptor and stress response pathways using the data generated against the Tox21 10K compound library as the training set. The computational models built within this Challenge are expected to improve the community’s ability to prioritize novel chemicals with respect to potential concern to human health. This research topic presents the resulting computational models with good predictive performance from this Challenge.

Biological Efficacy of Natural and Chemically Modified Products against Oral Inflammatory Lesions

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ISBN: 9783038979920 9783038979937 Year: Pages: 212 DOI: 10.3390/books978-3-03897-993-7 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Medicine (General) --- Therapeutics
Added to DOAB on : 2019-06-26 08:44:06
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Oral health is general health. If the oral cavity is kept healthy, the whole body is always healthy. Bacteria in the oral cavity do not stay in the oral cavity, but rather they travel throughout the body and can induce various diseases. Periodontal pathogens are involved in tooth loss. The number of remaining teeth decreases with age. People with more residual teeth can bite food well and live longer with lower incidence of dementia. There are many viruses in the oral cavity that also cause various diseases. Bacteria and viruses induce and aggravate inflammation, and therefore should be removed from the oral cavity. In the natural world, there are are many as yet undiscovered antiviral, antibacterial and anti-inflammatory substances. These natural substances, as well as chemically modified derivatives, help our oral health and lead us to more fulfilling, high quality lives. This Special Issue, entitled “Biological Efficacy of Natural and Chemically Modified Products against Oral Inflammatory Lesions”, was written by specialists from a diverse variety of fields. It serves to provide readers with up-to-date information on incidence rates in each age group, etiology and treatment of stomatitis, and to investigate the application of such treatments as oral care and cosmetic materials.

Keywords

metabolomics --- oral cell --- benzaldehyde --- eugenol --- inflammation --- cytotoxicity --- stomatitis --- recurrent aphthous stomatitis --- oral lichen planus --- CCN2 --- glucocorticoids --- alkaloids --- anti-human immunodeficiency virus (HIV) --- antiviral --- natural product --- human virus --- inflammatory disease --- stomatitis --- periodontitis --- anti-osteoclast activity --- cepharanthin --- herbal medicine --- natural product --- arachidonic acid cascade --- allergic rhinitis --- mice --- quercetin --- thioredoxin --- nasal epithelial cell --- production --- increase --- in vitro --- in vivo --- nutritionally variant streptococci --- antimicrobial susceptibilities --- oral microbiota --- infective endocarditis --- kampo formula --- traditional Japanese herbal medicine --- stomatitis --- mucositis --- Hangeshashinto --- polyphenol --- chromone --- lignin-carbohydrate complex --- alkaline extract --- Kampo medicine --- glucosyltransferase --- angiotensin II blocker --- QSAR analysis --- oral diseases --- dental application --- Chinese herbal remedies --- stomatitis --- periodontitis --- Kampo --- traditional medicine --- Jixueteng --- Juzentaihoto --- technical terms --- gargle --- tongue diagnosis --- mastic --- pathogenic factors --- quantitative structure-activity relationship --- machine learning --- random forest --- natural products --- tumour-specificity --- Kampo medicine --- constituent plant extract --- stomatitis --- oral inflammation --- quantitative structure-activity relationship (QSAR) analysis --- metabolomics

Molecular Modeling in Drug Design

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ISBN: 9783038976141 Year: Pages: 220 DOI: 10.3390/books978-3-03897-615-8 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Chemistry (General) --- Science (General)
Added to DOAB on : 2019-04-05 10:34:31
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This book is a printed edition of the Special Issue Molecular Modeling in Drug Design that was published in Molecules

Keywords

hyperlipidemia --- squalene synthase (SQS) --- molecular modeling --- drug discovery --- Traditional Chinese Medicine --- molecular dynamics simulation --- biophenols --- natural compounds --- amyloid fibrils --- Alzheimer’s disease --- ligand–protofiber interactions --- adhesion --- FimH --- rational drug design --- molecular dynamics --- molecular docking --- ligand binding --- EphA2-ephrin A1 --- PPI inhibition --- interaction energy --- in silico screening --- adenosine --- boron cluster --- adenosine receptors --- AR ligands --- aggregation --- promiscuous mechanism --- human ecto-5?-nucleotidase --- virtual screening --- enzymatic assays --- turbidimetry --- dynamic light scattering --- docking --- solvent effect --- binding affinity --- scoring function --- molecular dynamics --- target-focused pharmacophore modeling --- density-based clustering --- structure-based drug design --- AutoGrid --- grid maps --- probe energies --- method development --- steered molecular dynamics --- all-atom molecular dynamics simulation --- resultant dipole moment --- mechanical stability --- protein-peptide interactions --- molecular dynamics --- proteins --- molecular recognition --- protein protein interactions --- artificial intelligence --- deep learning --- neural networks --- property prediction --- quantitative structure-activity relationship (QSAR) --- quantitative structure-property prediction (QSPR) --- de novo design --- adenosine receptor --- metadynamics --- extracellular loops --- allosterism --- molecular dynamics --- cosolvent molecular dynamics --- drug design --- fragment screening --- docking

Solid-Phase Microextraction

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ISBN: 9783039282623 9783039282630 Year: Pages: 266 DOI: 10.3390/books978-3-03928-263-0 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Chemistry (General) --- Analytical Chemistry
Added to DOAB on : 2020-04-07 23:07:08
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This book covers the most recent research activities and achievements regarding to the solid phase microextraction (SPME) technique. It is a powerful sample preparation tool that addresses the new challenges of analytical laboratories. Among others, its fundamental applications involved the sampling of volatile compounds from various matrixes. The demonstrated topics ranged from aroma characterization of various fruits, essential oils to the utilization of SPME for in-tube extraction and isolation of selected compounds from complex samples followed by state-of-the-art analytical techniques.

Keywords

mango germplasm --- volatile compound --- HS-SPME-GC-MS --- multivariate analysis --- cubeb berry --- principal component analysis (PCA) --- solid-phase microextraction (SPME) --- hydro-distillation (HD) --- simultaneous distillation/extraction (SDE) --- gas chromatography-mass spectrometry-olfactometry (GC-MS-O) --- SPME --- OH-PAHs --- gas-chromatography --- MTBSTFA --- in-tube solid-phase microextraction (IT-SPME) --- nanoliquid chromatography (nanoLC) --- contact trace analysis --- cannabis --- THC --- solid-phase microextraction --- air sampling --- air analysis --- volatile organic compounds --- COMSOL --- time-weighted average --- terpenes --- terpenoids --- headspace solid phase microextraction --- glandular source --- Monomorium chinense --- DI-SPME --- GC-MS --- Mediterranean fruit fly --- extraction solvent --- metabolites --- leave-one-solute-out (LOSO) cross-validation --- leave-one-out (LOO) cross-validation --- linear free-energy relationship (LFER) model --- membrane-coated fiber (MCF) approach --- partition coefficient --- quantitative structure-activity relationship (QSAR) --- metalworking fluid --- volatile organic compounds --- torrefaction --- waste to carbon --- biochar --- municipal solid waste --- SPME --- aromatic water --- hydrolat --- volatile compounds --- metabolic fingerprint --- eucalyptol --- SPME --- retracted SPME --- TWA SPME --- GC–MS --- on-site sampling --- air quality --- air monitoring --- VOCs --- odor --- environmental analysis --- biogenic emissions --- veraison --- viticulture --- nondestructive analysis --- wine aroma --- diffusion --- grape skin --- vacuum-assisted extraction --- solid-phase microextraction --- VOCs --- historical foods --- preserves --- volatile organic compounds (VOCs) --- bisphenol-A (BPA) --- essential oil --- drying --- SPME --- true lavender --- volatile constituents --- in-tube SPME-MS/MS --- dual ligand organic-silica hybrid monolith capillary --- amino acids --- plasma samples --- pears --- HS-SPME --- volatile compounds --- GC

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